1,1-dibenzyl-3-[3-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

C23H25F3N4S — CID 17375426

IUPAC1,1-dibenzyl-3-[3-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCc1cn(CCCNC(=S)N(Cc2ccccc2)Cc2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C23H25F3N4S/c1-18-15-30(28-21(18)23(24,25)26)14-8-13-27-22(31)29(16-19-9-4-2-5-10-19)17-20-11-6-3-7-12-20/h2-7,9-12,15H,8,13-14,16-17H2,1H3,(H,27,31)
InChIKeyCMCZDUSXNQBPNP-UHFFFAOYSA-N
MW446.54 g/mol
LogP5.18
Rot. Bonds8

About 1,1-dibenzyl-3-[3-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

1,1-dibenzyl-3-[3-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (PubChem CID 17375426) has the molecular formula C23H25F3N4S and a molecular weight of 446.54 g/mol. Its IUPAC name is 1,1-dibenzyl-3-[3-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1,1-dibenzyl-3-[3-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
PubChem CID17375426
Molecular FormulaC23H25F3N4S
Molecular Weight446.54 g/mol
Exact Mass446.18
IUPAC Name1,1-dibenzyl-3-[3-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCc1cn(CCCNC(=S)N(Cc2ccccc2)Cc2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C23H25F3N4S/c1-18-15-30(28-21(18)23(24,25)26)14-8-13-27-22(31)29(16-19-9-4-2-5-10-19)17-20-11-6-3-7-12-20/h2-7,9-12,15H,8,13-14,16-17H2,1H3,(H,27,31)
InChIKeyCMCZDUSXNQBPNP-UHFFFAOYSA-N
XLogP5.18
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,1-dibenzyl-3-butylthiourea
CID 3522415
4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanamide
CID 166474069
ethane;4-methyl-1-propyl-3-(trifluoromethyl)pyrazole
CID 143746140
1-benzyl-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 3294970
1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea
CID 9053168
1,1-dibenzyl-3-(2-methylphenyl)thiourea
CID 8619937
1-benzyl-1,3-bis(2-phenylethyl)thiourea
CID 7941441
2-methyl-1-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 169217856
3-benzyl-1,1-diethylthiourea
CID 10922120
1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-phenylthiourea
CID 19334188
1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-phenylethyl)thiourea
CID 19334431
1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3169354

Frequently Asked Questions

What is the IUPAC name of 1,1-dibenzyl-3-[3-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The IUPAC name of 1,1-dibenzyl-3-[3-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (CID 17375426) is 1,1-dibenzyl-3-[3-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.
What is the SMILES notation for 1,1-dibenzyl-3-[3-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The canonical SMILES for 1,1-dibenzyl-3-[3-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is Cc1cn(CCCNC(=S)N(Cc2ccccc2)Cc2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 1,1-dibenzyl-3-[3-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The InChIKey is CMCZDUSXNQBPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4S/c1-18-15-30(28-21(18)23(24,25)26)14-8-13-27-22(31)29(16-19-9-4-2-5-10-19)17-20-11-6-3-7-12-20/h2-7,9-12,15H,8,13-14,16-17H2,1H3,(H,27,31).
What are the key properties of 1,1-dibenzyl-3-[3-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
1,1-dibenzyl-3-[3-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea has a molecular weight of 446.54 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibenzyl-3-[3-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is sourced from PubChem (CID 17375426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).